[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium

C35H38NO3+ — CID 102211439

IUPAC[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium
SMILESCc1cc(C)cc(C[NH2+]Cc2ccc(COc3ccc(/C=C/COC(=O)c4cc(C)cc(C)c4)cc3)cc2)c1
InChIInChI=1S/C35H37NO3/c1-25-16-26(2)19-32(18-25)23-36-22-30-7-9-31(10-8-30)24-39-34-13-11-29(12-14-34)6-5-15-38-35(37)33-20-27(3)17-28(4)21-33/h5-14,16-21,36H,15,22-24H2,1-4H3/p+1/b6-5+
InChIKeyPJGCYEGNCCNJMP-AATRIKPKSA-O
MW520.69 g/mol
LogP6.63
Rot. Bonds11

About [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium

[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium (PubChem CID 102211439) has the molecular formula C35H38NO3+ and a molecular weight of 520.69 g/mol. Its IUPAC name is [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium.

Molecular Properties

Compound Name[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium
PubChem CID102211439
Molecular FormulaC35H38NO3+
Molecular Weight520.69 g/mol
Exact Mass520.28
IUPAC Name[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium
SMILESCc1cc(C)cc(C[NH2+]Cc2ccc(COc3ccc(/C=C/COC(=O)c4cc(C)cc(C)c4)cc3)cc2)c1
InChIInChI=1S/C35H37NO3/c1-25-16-26(2)19-32(18-25)23-36-22-30-7-9-31(10-8-30)24-39-34-13-11-29(12-14-34)6-5-15-38-35(37)33-20-27(3)17-28(4)21-33/h5-14,16-21,36H,15,22-24H2,1-4H3/p+1/b6-5+
InChIKeyPJGCYEGNCCNJMP-AATRIKPKSA-O
XLogP6.63
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium with MolForge

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Related Compounds

[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
CID 101211856
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 61029647
propyl 4-[(4-formylphenoxy)methyl]benzoate
CID 23411167
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327
benzyl 3,5-dimethylbenzoate
CID 54359872
3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-ol
CID 169454334
methyl 4-[[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973174
5-[4-[(4-fluorophenyl)methoxy]phenyl]pent-4-en-2-amine
CID 57293388
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium?
The IUPAC name of [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium (CID 102211439) is [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium.
What is the SMILES notation for [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium?
The canonical SMILES for [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium is Cc1cc(C)cc(C[NH2+]Cc2ccc(COc3ccc(/C=C/COC(=O)c4cc(C)cc(C)c4)cc3)cc2)c1.
What is the InChIKey of [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium?
The InChIKey is PJGCYEGNCCNJMP-AATRIKPKSA-O. The full InChI is InChI=1S/C35H37NO3/c1-25-16-26(2)19-32(18-25)23-36-22-30-7-9-31(10-8-30)24-39-34-13-11-29(12-14-34)6-5-15-38-35(37)33-20-27(3)17-28(4)21-33/h5-14,16-21,36H,15,22-24H2,1-4H3/p+1/b6-5+.
What are the key properties of [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium?
[4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium has a molecular weight of 520.69 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(E)-3-(3,5-dimethylbenzoyl)oxyprop-1-enyl]phenoxy]methyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium is sourced from PubChem (CID 102211439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).